methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate

C12H13ClN2O5 — CID 43074434

IUPACmethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-12(2,11(17)20-3)14-10(16)8-5-4-7(13)6-9(8)15(18)19/h4-6H,1-3H3,(H,14,16)
InChIKeyMJPTZTSJKVDDGP-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate

methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate (PubChem CID 43074434) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
PubChem CID43074434
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Namemethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-12(2,11(17)20-3)14-10(16)8-5-4-7(13)6-9(8)15(18)19/h4-6H,1-3H3,(H,14,16)
InChIKeyMJPTZTSJKVDDGP-UHFFFAOYSA-N
XLogP1.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,5-dichlorobenzoyl)amino]-2-methylpropanoate
CID 43074427
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
CID 103945607
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 66749488
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
CID 111334974
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
4-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-nitrobenzamide
CID 26877061

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate (CID 43074434) is methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate?
The InChIKey is MJPTZTSJKVDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-12(2,11(17)20-3)14-10(16)8-5-4-7(13)6-9(8)15(18)19/h4-6H,1-3H3,(H,14,16).
What are the key properties of methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate?
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate has a molecular weight of 300.70 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 43074434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).